Chemical Properties of Phenanthridine (CAS 229-87-8)

InChI

InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H

InChI Key

RDOWQLZANAYVLL-UHFFFAOYSA-N

Formula

C13H9N

SMILES

c1ccc2c(c1)cnc1ccccc12

Molecular Weight¹

179.22

CAS

229-87-8

Other Names

• 3,4-Benzoisoquinoline
• 3,4-Benzoquinoline
• 6-Phenanthridine
• 9-Azaphenanthrene
• Benzo[c]quinoline

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4503		Relay (1.0) Calculated Property
ΔcH°solid	-6542.80 ± 1.20	kJ/mol	NIST
ΔfG°	326.45	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	240.50 ± 4.20	kJ/mol	NIST
ΔfH°solid	141.90 ± 1.40	kJ/mol	NIST
ΔsubH°	[98.60; 98.60]	kJ/mol
ΔsubH°	98.60 ± 4.00	kJ/mol	NIST
ΔsubH°	98.60	kJ/mol	NIST
ΔsubH°	98.60	kJ/mol	NIST
ΔvapH°	80.64	kJ/mol	Relay (1.0) Calculated Property
IE	[8.31; 8.40]	eV
IE	8.31 ± 0.02	eV	NIST
IE	8.40 ± 0.10	eV	NIST
log10WS	[-2.78; -2.78]
log10WS	-2.78		Aq. Solubility Prediction
log10WS	-2.78		Estimated Solubility
logPoct/wat	3.388		Crippen Calculated Property
McVol	141.330	ml/mol	McGowan Calculated Property
Pc	4133.87	kPa	Relay (1.0-beta) Calculated Property
Inp	[306.30; 1841.00]
Inp	1840.00		NIST
Inp	1787.00		NIST
Inp	1840.00		NIST
Inp	1841.00		NIST
Inp	308.10		NIST
Inp	307.30		NIST
Inp	308.27		NIST
Inp	307.45		NIST
Inp	307.30		NIST
Inp	307.94		NIST
Inp	308.79		NIST
Inp	306.30		NIST
Inp	311.00		NIST
Inp	307.03		NIST
Inp	307.94		NIST
Inp	1840.00		NIST
S°solid,1 bar	[205.87; 205.91]	J/mol×K
S°solid,1 bar	205.91	J/mol×K	NIST
S°solid,1 bar	205.91	J/mol×K	NIST
S°solid,1 bar	205.87	J/mol×K	NIST
Tboil	618.91	K	Relay (1.0) Calculated Property
Tc	919.33	K	Relay (1.0) Calculated Property
Tfus	[372.65; 380.55]	K
Tfus	380.55	K	Aq. Solubility Prediction
Tfus	379.40 ± 1.00	K	NIST
Tfus	379.65 ± 1.00	K	NIST
Tfus	379.65 ± 1.50	K	NIST
Tfus	Outlier 372.65 ± 2.00	K	NIST
Tfus	377.00 ± 2.00	K	NIST
Ttriple	[379.10; 379.94]	K
Ttriple	379.10	K	Thermodynamic study on six tricyclic nitrogen heterocyclic compounds by thermal analysis and effusion techniques
Ttriple	379.94 ± 0.02	K	NIST
Ttriple	379.74 ± 0.02	K	NIST
Vc	0.540	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	[201.79; 201.87]	J/mol×K	[298.15; 298.15]
Cp,solid	201.87	J/mol×K	298.15	NIST
Cp,solid	201.87	J/mol×K	298.15	NIST
Cp,solid	201.79	J/mol×K	298.15	NIST
ΔfusH	[0.02; 22.83]	kJ/mol	[354.00; 379.70]
ΔfusH	0.02	kJ/mol	354.00	NIST
ΔfusH	22.83	kJ/mol	379.70	NIST
ΔfusH	22.83	kJ/mol	379.70	NIST
ΔsubH	[95.00; 100.00]	kJ/mol	[305.50; 305.50]
ΔsubH	100.00 ± 10.00	kJ/mol	305.50	NIST
ΔsubH	95.00 ± 4.00	kJ/mol	305.50	NIST
ΔvapH	[68.90; 74.30]	kJ/mol	[428.00; 428.00]
ΔvapH	74.30 ± 0.10	kJ/mol	428.00	NIST
ΔvapH	71.60 ± 0.10	kJ/mol	428.00	NIST
ΔvapH	68.90 ± 0.10	kJ/mol	428.00	NIST
ΔfusS	[0.06; 60.12]	J/mol×K	[354.00; 379.70]
ΔfusS	0.06	J/mol×K	354.00	NIST
ΔfusS	60.12	J/mol×K	379.70	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Phenanthridine.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
• Thermodynamic study on six tricyclic nitrogen heterocyclic compounds by thermal analysis and effusion techniques
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.